5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile

C26H28N4O2S2 — CID 18830989

About 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile

5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 18830989) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• PubChem CID: 18830989
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• SMILES: CCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H28N4O2S2/c1-3-29-23(28-14-13-18-9-5-4-6-10-18)20(17(2)21(16-27)24(29)31)15-22-25(32)30(26(33)34-22)19-11-7-8-12-19/h4-6,9-10,15,19,28H,3,7-8,11-14H2,1-2H3/b22-15+
• InChIKey: BKTSLNFQXWNSRP-PXLXIMEGSA-N
• XLogP: 4.85
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (CID 18830989) is 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The canonical SMILES for 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile is CCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The InChIKey is BKTSLNFQXWNSRP-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-3-29-23(28-14-13-18-9-5-4-6-10-18)20(17(2)21(16-27)24(29)31)15-22-25(32)30(26(33)34-22)19-11-7-8-12-19/h4-6,9-10,15,19,28H,3,7-8,11-14H2,1-2H3/b22-15+.

What are the key properties of 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile?

5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile has a molecular weight of 492.67 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 18830989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).